3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide

C40H81N5O3 — CID 91153119

IUPAC3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide
SMILESCCC(C)(CNC(=O)CCNCCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C40H81N5O3/c1-16-40(15,28-37(8,9)10)31-44-32(46)18-22-41-21-17-23-45(24-19-33(47)42-29-38(11,12)26-35(2,3)4)25-20-34(48)43-30-39(13,14)27-36(5,6)7/h41H,16-31H2,1-15H3,(H,42,47)(H,43,48)(H,44,46)
InChIKeyNYAPKSYLOOGUBN-UHFFFAOYSA-N
MW680.12 g/mol
LogP7.56
Rot. Bonds23

About 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide

3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide (PubChem CID 91153119) has the molecular formula C40H81N5O3 and a molecular weight of 680.12 g/mol. Its IUPAC name is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide.

Molecular Properties

Compound Name3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide
PubChem CID91153119
Molecular FormulaC40H81N5O3
Molecular Weight680.12 g/mol
Exact Mass679.63
IUPAC Name3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide
SMILESCCC(C)(CNC(=O)CCNCCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C40H81N5O3/c1-16-40(15,28-37(8,9)10)31-44-32(46)18-22-41-21-17-23-45(24-19-33(47)42-29-38(11,12)26-35(2,3)4)25-20-34(48)43-30-39(13,14)27-36(5,6)7/h41H,16-31H2,1-15H3,(H,42,47)(H,43,48)(H,44,46)
InChIKeyNYAPKSYLOOGUBN-UHFFFAOYSA-N
XLogP7.56
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.12
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(3,3-dimethylbutanoylamino)hexyl]-3,3-dimethylbutanamide
CID 4454112
N-(6-Amino-2,2,4(or2,4,4)-trimethylhexyl)-3-((6-amino-2,2,4(or2,4,4)-trimethylhexyl)amino)propionamide, mono(2-cyanoethyl) derivative
CID 56842696
3-(dimethylamino)-N-[6-[3-(dimethylamino)propanoylamino]hexyl]propanamide
CID 3839560
1-N,1-N,1-N-tris(2-ethylhexyl)methanetricarboxamide
CID 20077388
[3-(4,4-Dimethylpentylamino)-3-oxopropyl]azanium
CID 20608663
3-amino-N-(4,4-dimethylpentyl)propanamide
CID 20608664
2-tert-butyl-N-[3-(diethylamino)propyl]-2,4,4-trimethylpentanamide
CID 20759424
2-tert-butyl-N-[3-(dimethylamino)propyl]-4,4-dimethylpentanamide
CID 20759425
2-tert-butyl-N-[3-[ethyl(methyl)amino]propyl]-2,4,4-trimethylpentanamide
CID 20759426
[3-(4,4-Dimethylpentylamino)-3-oxopropyl]azanide
CID 20773510
2-tert-butyl-N-[3-(diethylamino)propyl]-4,4-dimethylpentanamide
CID 21018113
3-(dipropylamino)-N-(2-ethylhexyl)propanamide
CID 23363411

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide?
The IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide (CID 91153119) is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide.
What is the SMILES notation for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide?
The canonical SMILES for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide is CCC(C)(CNC(=O)CCNCCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide?
The InChIKey is NYAPKSYLOOGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81N5O3/c1-16-40(15,28-37(8,9)10)31-44-32(46)18-22-41-21-17-23-45(24-19-33(47)42-29-38(11,12)26-35(2,3)4)25-20-34(48)43-30-39(13,14)27-36(5,6)7/h41H,16-31H2,1-15H3,(H,42,47)(H,43,48)(H,44,46).
What are the key properties of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide?
3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide has a molecular weight of 680.12 g/mol, XLogP of 7.56, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propylamino]-N-(2-ethyl-2,4,4-trimethylpentyl)propanamide is sourced from PubChem (CID 91153119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).